3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide

C14H16N2O2S3 — CID 29036187

IUPAC3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide
SMILESCc1ccc(S(=O)(=O)N(CCC(N)=S)c2ccccc2)s1
InChIInChI=1S/C14H16N2O2S3/c1-11-7-8-14(20-11)21(17,18)16(10-9-13(15)19)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,15,19)
InChIKeySSYVTYXIBJSFKT-UHFFFAOYSA-N
MW340.50 g/mol
LogP2.93
Rot. Bonds6

About 3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide

3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide (PubChem CID 29036187) has the molecular formula C14H16N2O2S3 and a molecular weight of 340.50 g/mol. Its IUPAC name is 3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide.

Molecular Properties

Compound Name3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide
PubChem CID29036187
Molecular FormulaC14H16N2O2S3
Molecular Weight340.50 g/mol
Exact Mass340.04
IUPAC Name3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide
SMILESCc1ccc(S(=O)(=O)N(CCC(N)=S)c2ccccc2)s1
InChIInChI=1S/C14H16N2O2S3/c1-11-7-8-14(20-11)21(17,18)16(10-9-13(15)19)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,15,19)
InChIKeySSYVTYXIBJSFKT-UHFFFAOYSA-N
XLogP2.93
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide?
The IUPAC name of 3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide (CID 29036187) is 3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide.
What is the SMILES notation for 3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide?
The canonical SMILES for 3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide is Cc1ccc(S(=O)(=O)N(CCC(N)=S)c2ccccc2)s1.
What is the InChIKey of 3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide?
The InChIKey is SSYVTYXIBJSFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S3/c1-11-7-8-14(20-11)21(17,18)16(10-9-13(15)19)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H2,15,19).
What are the key properties of 3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide?
3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide has a molecular weight of 340.50 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(5-methylthiophen-2-yl)sulfonylanilino)propanethioamide is sourced from PubChem (CID 29036187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).